5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C28H36ClN3O3 — CID 17123381

IUPAC5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4C5CC6CC(C5)CC4C6)cc3)ccc21
InChIInChI=1S/C28H35N3O3.ClH/c1-30-24-8-5-20(14-25(24)31(2)28(30)33)26(32)16-34-23-6-3-17(4-7-23)15-29-27-21-10-18-9-19(12-21)13-22(27)11-18;/h3-8,14,18-19,21-22,26-27,29,32H,9-13,15-16H2,1-2H3;1H
InChIKeyISIXMTOESCIPJZ-UHFFFAOYSA-N
MW498.07 g/mol
LogP4.33
Rot. Bonds7

About 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17123381) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID17123381
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Name5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4C5CC6CC(C5)CC4C6)cc3)ccc21
InChIInChI=1S/C28H35N3O3.ClH/c1-30-24-8-5-20(14-25(24)31(2)28(30)33)26(32)16-34-23-6-3-17(4-7-23)15-29-27-21-10-18-9-19(12-21)13-22(27)11-18;/h3-8,14,18-19,21-22,26-27,29,32H,9-13,15-16H2,1-2H3;1H
InChIKeyISIXMTOESCIPJZ-UHFFFAOYSA-N
XLogP4.33
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123401
5-[2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123375
5-[(1R)-2-[4-[(cyclooctylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089324
5-[(1S)-2-[4-[(cyclohexylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089318
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987250
5-[(1R)-1-hydroxy-2-[4-[(2-methoxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987320
5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
5-[(1S)-1-hydroxy-2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51988160
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;dihydrochloride
CID 17123383
5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123388

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17123381) is 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNC4C5CC6CC(C5)CC4C6)cc3)ccc21.
What is the InChIKey of 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is ISIXMTOESCIPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3.ClH/c1-30-24-8-5-20(14-25(24)31(2)28(30)33)26(32)16-34-23-6-3-17(4-7-23)15-29-27-21-10-18-9-19(12-21)13-22(27)11-18;/h3-8,14,18-19,21-22,26-27,29,32H,9-13,15-16H2,1-2H3;1H.
What are the key properties of 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 498.07 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-adamantylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17123381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).